N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-3,4,5-trimethoxy-N-propylbenzamide

• ChemBase编号: 200430
• 分子式: C24H28N2O6
• 平均质量: 440.48892
• 单一同位素质量: 440.19473663
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)O)CN(C(=O)c1cc(c(c(c1)OC)OC)OC)CCC
• Canonical SMILES: CCCN(C(=O)c1cc(OC)c(c(c1)OC)OC)Cc1cc2cc(OC)ccc2nc1O
• InChI: InChI=1S/C24H28N2O6/c1-6-9-26(24(28)16-12-20(30-3)22(32-5)21(13-16)31-4)14-17-10-15-11-18(29-2)7-8-19(15)25-23(17)27/h7-8,10-13H,6,9,14H2,1-5H3,(H,25,27)
• InChIKey: YTNZTCIJNJANCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-3,4,5-trimethoxy-N-propylbenzamide
• IUPAC传统名: N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-3,4,5-trimethoxy-N-propylbenzamide

登记号

• PubChem SID: 164256340
• PubChem CID: 3752311

理论计算性质

• Acid pKa: 11.381695
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.6928375
• LogD (pH = 7.4): 3.692858
• Log P: 3.6929035
• 摩尔折射率: 120.8835 cm^3
• 极化性: 47.409885 Å^3
• 极化表面积: 90.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds